5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 479104
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(CC1)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O)CCC=C(C)C
• InChI: InChI=1S/C25H37N3O2/c1-19(2)8-7-9-20(3)18-28-16-13-22(14-17-28)25(23(29)26-24(30)27-25)15-12-21-10-5-4-6-11-21/h4-6,8,10-11,20,22H,7,9,12-18H2,1-3H3,(H2,26,27,29,30)
• InChIKey: XLSBTELXVRDBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.322673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2587117
• LogD (pH = 7.4): 2.3760884
• Log P: 4.2844505
• 摩尔折射率: 122.5406 cm^3
• 极化性: 47.57056 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.84
• LOG S: -5.53
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9